methyl 2-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C28H25N3O4S — CID 42888854

IUPACmethyl 2-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C28H25N3O4S/c1-18-11-13-21(14-12-18)31-26(33)22-9-5-6-10-23(22)29-28(31)36-17-25(32)30-16-20-8-4-3-7-19(20)15-24(30)27(34)35-2/h3-14,24H,15-17H2,1-2H3
InChIKeyZYHFLUUINYUWOP-UHFFFAOYSA-N
MW499.59 g/mol
LogP3.91
Rot. Bonds5

About methyl 2-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 42888854) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is methyl 2-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID42888854
Molecular FormulaC28H25N3O4S
Molecular Weight499.59 g/mol
Exact Mass499.16
IUPAC Namemethyl 2-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C28H25N3O4S/c1-18-11-13-21(14-12-18)31-26(33)22-9-5-6-10-23(22)29-28(31)36-17-25(32)30-16-20-8-4-3-7-19(20)15-24(30)27(34)35-2/h3-14,24H,15-17H2,1-2H3
InChIKeyZYHFLUUINYUWOP-UHFFFAOYSA-N
XLogP3.91
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

3-(4-methylphenyl)-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 2085188
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
N-[(4-methoxyphenyl)methyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 112779491
N-(4-methylcyclohexyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 8871437
2-(2-chloroprop-2-enylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one
CID 8871503
methyl (3R)-2-[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 40663563
N,N-diethyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1272963
N-[(1R,2R)-2-methylcyclohexyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7845524
2-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetamide
CID 9491410
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-phenylpropyl)acetamide
CID 29142086

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 42888854) is methyl 2-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1.
What is the InChIKey of methyl 2-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is ZYHFLUUINYUWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-18-11-13-21(14-12-18)31-26(33)22-9-5-6-10-23(22)29-28(31)36-17-25(32)30-16-20-8-4-3-7-19(20)15-24(30)27(34)35-2/h3-14,24H,15-17H2,1-2H3.
What are the key properties of methyl 2-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 499.59 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 42888854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).